[(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium

C55H85N10O13S+ — CID 164839022

About [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium

[(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium (PubChem CID 164839022) has the molecular formula C55H85N10O13S+ and a molecular weight of 1126.41 g/mol. Its IUPAC name is [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium
• PubChem CID: 164839022
• Molecular Formula: C55H85N10O13S+
• Molecular Weight: 1126.41 g/mol
• Exact Mass: 1125.60
• IUPAC Name: [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CCCC[NH3+])NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C55H84N10O13S/c1-12-33(4)48(62-54(77)55(7,8)63(9)10)52(74)64(11)41(32(2)3)30-43(78-35(6)66)51-61-40(31-79-51)50(73)58-37(27-34(5)53(75)76)28-36-20-21-42(67)39(29-36)60-44(68)18-15-25-57-49(72)38(17-13-14-24-56)59-45(69)19-16-26-65-46(70)22-23-47(65)71/h20-23,29,31-34,37-38,41,43,48,67H,12-19,24-28,30,56H2,1-11H3,(H,57,72)(H,58,73)(H,59,69)(H,60,68)(H,62,77)(H,75,76)/p+1/t33-,34?,37+,38-,41+,43+,48-/m0/s1
• InChIKey: RCCDCVAVHPRBKR-OTFYIKLNSA-O
• XLogP: 3.09
• TPSA: 330.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.41
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium (CID 164839022) is [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CCCC[NH3+])NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium?

The InChIKey is RCCDCVAVHPRBKR-OTFYIKLNSA-O. The full InChI is InChI=1S/C55H84N10O13S/c1-12-33(4)48(62-54(77)55(7,8)63(9)10)52(74)64(11)41(32(2)3)30-43(78-35(6)66)51-61-40(31-79-51)50(73)58-37(27-34(5)53(75)76)28-36-20-21-42(67)39(29-36)60-44(68)18-15-25-57-49(72)38(17-13-14-24-56)59-45(69)19-16-26-65-46(70)22-23-47(65)71/h20-23,29,31-34,37-38,41,43,48,67H,12-19,24-28,30,56H2,1-11H3,(H,57,72)(H,58,73)(H,59,69)(H,60,68)(H,62,77)(H,75,76)/p+1/t33-,34?,37+,38-,41+,43+,48-/m0/s1.

What are the key properties of [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium?

[(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium has a molecular weight of 1126.41 g/mol, XLogP of 3.09, 34 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[4-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-4-oxobutyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxohexyl]azanium is sourced from PubChem (CID 164839022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).